N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C31H36F2N6O7 — CID 151541030

IUPACN-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C31H36F2N6O7/c1-3-16-13-17(5-6-18(16)30(43)36-9-4-12-45-31-25(34)27(42)26(41)22(15-40)46-31)38-28-29-37-14-20(39(29)11-10-35-28)19-7-8-21(44-2)24(33)23(19)32/h5-8,10-11,13-14,22,25-27,31,40-42H,3-4,9,12,15,34H2,1-2H3,(H,35,38)(H,36,43)/t22-,25-,26+,27-,31-/m1/s1
InChIKeyPYMDPJPLGYMBSY-SLRCEBDHSA-N
MW642.66 g/mol
LogP1.89
Rot. Bonds12

About N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 151541030) has the molecular formula C31H36F2N6O7 and a molecular weight of 642.66 g/mol. Its IUPAC name is N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
PubChem CID151541030
Molecular FormulaC31H36F2N6O7
Molecular Weight642.66 g/mol
Exact Mass642.26
IUPAC NameN-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C31H36F2N6O7/c1-3-16-13-17(5-6-18(16)30(43)36-9-4-12-45-31-25(34)27(42)26(41)22(15-40)46-31)38-28-29-37-14-20(39(29)11-10-35-28)19-7-8-21(44-2)24(33)23(19)32/h5-8,10-11,13-14,22,25-27,31,40-42H,3-4,9,12,15,34H2,1-2H3,(H,35,38)(H,36,43)/t22-,25-,26+,27-,31-/m1/s1
InChIKeyPYMDPJPLGYMBSY-SLRCEBDHSA-N
XLogP1.89
TPSA185.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 51.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The IUPAC name of N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 151541030) is N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.
What is the SMILES notation for N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The canonical SMILES for N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The InChIKey is PYMDPJPLGYMBSY-SLRCEBDHSA-N. The full InChI is InChI=1S/C31H36F2N6O7/c1-3-16-13-17(5-6-18(16)30(43)36-9-4-12-45-31-25(34)27(42)26(41)22(15-40)46-31)38-28-29-37-14-20(39(29)11-10-35-28)19-7-8-21(44-2)24(33)23(19)32/h5-8,10-11,13-14,22,25-27,31,40-42H,3-4,9,12,15,34H2,1-2H3,(H,35,38)(H,36,43)/t22-,25-,26+,27-,31-/m1/s1.
What are the key properties of N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 642.66 g/mol, XLogP of 1.89, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 151541030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).